3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one

C13H13NO2S — CID 135421545

IUPAC3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one
SMILESC/C(=N\c1ccccc1C)C1=C(O)CSC1=O
InChIInChI=1S/C13H13NO2S/c1-8-5-3-4-6-10(8)14-9(2)12-11(15)7-17-13(12)16/h3-6,15H,7H2,1-2H3/b14-9+
InChIKeySFHSJIIGEYATGF-NTEUORMPSA-N
MW247.32 g/mol
LogP3.17
Rot. Bonds2

About 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one

3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one (PubChem CID 135421545) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one.

Molecular Properties

Compound Name3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one
PubChem CID135421545
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one
SMILESC/C(=N\c1ccccc1C)C1=C(O)CSC1=O
InChIInChI=1S/C13H13NO2S/c1-8-5-3-4-6-10(8)14-9(2)12-11(15)7-17-13(12)16/h3-6,15H,7H2,1-2H3/b14-9+
InChIKeySFHSJIIGEYATGF-NTEUORMPSA-N
XLogP3.17
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one?
The IUPAC name of 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one (CID 135421545) is 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one.
What is the SMILES notation for 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one?
The canonical SMILES for 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one is C/C(=N\c1ccccc1C)C1=C(O)CSC1=O.
What is the InChIKey of 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one?
The InChIKey is SFHSJIIGEYATGF-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-8-5-3-4-6-10(8)14-9(2)12-11(15)7-17-13(12)16/h3-6,15H,7H2,1-2H3/b14-9+.
What are the key properties of 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one?
3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one has a molecular weight of 247.32 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2H-thiophen-5-one is sourced from PubChem (CID 135421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).